2-(2-(6-Benzyl-3-(3-(tert-butyl)-2-oxoimidazolidin-1-yl)-5-chloro-2-oxopyrazin-1(2H)-yl)acetamido)-N-((4-(trifluoromethyl)phenyl)sulfonyl)benzamide

ID: ALA4213784

Chembl Id: CHEMBL4213784

PubChem CID: 145965129

Max Phase: Preclinical

Molecular Formula: C34H32ClF3N6O6S

Molecular Weight: 745.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)N1CCN(c2nc(Cl)c(Cc3ccccc3)n(CC(=O)Nc3ccccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C1=O

Standard InChI:  InChI=1S/C34H32ClF3N6O6S/c1-33(2,3)44-18-17-42(32(44)48)29-31(47)43(26(28(35)40-29)19-21-9-5-4-6-10-21)20-27(45)39-25-12-8-7-11-24(25)30(46)41-51(49,50)23-15-13-22(14-16-23)34(36,37)38/h4-16H,17-20H2,1-3H3,(H,39,45)(H,41,46)

Standard InChI Key:  BQLWVTZDOJAMPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213784

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 745.18

Molecular Weight (Monoisotopic): 744.1745

AlogP: 5.30

#Rotatable Bonds: 9

Polar Surface Area: 150.78

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.23

CX Basic pKa: ┄

CX LogP: 5.62

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.24

Np Likeness Score: -1.31

References

1. Belfrage AK, Abdurakhmanov E, Åkerblom E, Brandt P, Alogheli H, Neyts J, Danielson UH, Sandström A..  (2018)  Pan-NS3 protease inhibitors of hepatitis C virus based on an R3-elongated pyrazinone scaffold.,  148  [PMID:29477077] [10.1016/j.ejmech.2018.02.032]

Source

Source(1):

• Scientific Literature